2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one

C18H22N6O2S — CID 54108131

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(C(C)c2cc[nH]c(=O)c2)c(=O)[nH]1
InChIInChI=1S/C18H22N6O2S/c1-11(13-3-4-19-16(25)7-13)14-8-21-18(24-17(14)26)20-5-6-27-9-15-12(2)22-10-23-15/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,19,25)(H,22,23)(H2,20,21,24,26)
InChIKeyNFEZMVVJCXMAPT-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.99
Rot. Bonds8

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one (PubChem CID 54108131) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one
PubChem CID54108131
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(C(C)c2cc[nH]c(=O)c2)c(=O)[nH]1
InChIInChI=1S/C18H22N6O2S/c1-11(13-3-4-19-16(25)7-13)14-8-21-18(24-17(14)26)20-5-6-27-9-15-12(2)22-10-23-15/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,19,25)(H,22,23)(H2,20,21,24,26)
InChIKeyNFEZMVVJCXMAPT-UHFFFAOYSA-N
XLogP1.99
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one (CID 54108131) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(C(C)c2cc[nH]c(=O)c2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is NFEZMVVJCXMAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-11(13-3-4-19-16(25)7-13)14-8-21-18(24-17(14)26)20-5-6-27-9-15-12(2)22-10-23-15/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,19,25)(H,22,23)(H2,20,21,24,26).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 386.48 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54108131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).